Carlo Andrea Rozzi

Ultrafast physics

• C. A. Rozzi, S. M. Falke, N. Spallanzani, A. Rubio, E. Molinari, D. Brida, M. Maiuri, G. Cerullo, H. Schramm, J. Christoffers, and C. Lienau, "Quantum coherence controls the charge separation in a prototypical artificial light harvesting system", Nat. Comm. 4, 1602 (2013); DOI: 10.1038/ncomms2603;
• M. Falke, C. A. Rozzi, D. Brida, M. Maiuri, M. Amato, E. Sommer, A. De Sio, A. Rubio, G. Cerullo, E. Molinari, and C. Lienau, "Coherent ultrafast charge transfer in an organic photovoltaic blend", Science 344 (6187) 1001-1005, (2014); DOI: 10.1126/science.1249771;
• S. Pittalis, A. Delgado, J. Robin, L. Freimuth, J. Christoffers, C. Lienau, and C. A. Rozzi, "Charge separation dynamics and opto-electronic properties of a diaminoterephthalate-C60 diad", Adv. Func. Mat. 25, 2047 (2015), DOI: 0.1002/adfm.201402316;
• A. De Sio, F. Troiani, M. Maiuri, J. Réhault, E. Sommer, J. Lim, S. F. Huelga, M. B. Plenio, C. A. Rozzi, G. Cerullo, E. Molinari, and C. Lienau, "Tracking the coherent generation of polaron pairs in conjugated polymers", Nat. Comm. 7, 13742 (2016), DOI: 10.1038/ncomms13742;
• A. De Sio, E. Sommer, X. T. Nguyen, L. Groß, D. Popović, B. T. Nebgen, S. Fernandez-Alberti, S. Pittalis, C. A. Rozzi, E. Molinari, E. Mena-Osteritz, P. Bäuerle, T. Frauenheim, S. Tretiak, and C. Lienau, Intermolecular conical intersections in molecular aggregates, Nat. Nanotechnol. 1748-3395 (2020); ISSN: DOI:10.1038/s41565-020-00791-2

Real-time TDDFT

• G. Gil, S. Pipolo, A. Delgado, C. A. Rozzi, and S. Corni, "Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model", J. Chem. Theo. Comput. 15, 2306 (2019), DOI: 10.1021/acs.jctc.9b00010;
• N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. B., A. Castro, S. Corni, A. A. Correa, U. De Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, David A. Strubbe, S. A. Sato, C. Schäfer, I.s Theophilou, A. Welden, and A. Rubio, "Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems", J. Chem. Phys. 152, 124119 (2020); ISSN: 0021-9606 ; DOI: 10.1063/1.5142502;
• J. Krumland, A. M. Valencia, S. Pittalis, C. A. Rozzi, and C. Cocchi, Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules, J. Chem. Phys. 153, 054106 (2020); ISSN: 0021-9606; DOI: 10.1063/5.0008194;
• 2D systems
  • A. Rozzi, D. Varsano, A. Marini, E. K. U. Gross, and A. Rubio, "Exact Coulomb cutoff technique for supercell calculations", Phys. Rev. B 73, 205119, (2006); DOI: 10.1103/PhysRevB.73.205119;
  • A. Castro, E. Räsänen and C. A. Rozzi, "Exact Coulomb cutoff technique for supercell calculations in two dimensions", Phys. Rev. B 80, 033102 (2009); DOI: dx.doi.org/10.1103/PhysRevB.80.033102;
  • E. Räsänen, C. A. Rozzi, S. Pittalis, G. Vignale, "Electron-electron interactions in artificial graphene", Phys. Rev. Lett. 108, 246803 (2012); DOI: 10.1103/PhysRevLett.108.246803;

  Nonlinear optics

  • C. Cocchi, D. Prezzi, A. Ruini, E. Molinari, and C. A. Rozzi, "Ab initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine", Phys. Rev. Lett. 112, 198303 (2014); DOI: 10.1103/PhysRevLett.112.198303;
  • A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi, "Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach", Phys. Chem. Chem. Phys. 23, 10059 (2021) DOI:10.1039/D0CP04958A

  Reviews

  • C. A. Rozzi, F. Troiani, and I. Tavernelli, "Quantum modeling of ultrafast photoinduced charge separation", J. Phys.: Condens. Matter 30, 013002 (2017); Topical Review DOI:10.1088/1361-648X/aa948a;
  • C. A. Rozzi and S. Pittalis, "Prototyping ultrafast charge separation by means of time-dependent density functional methods" in W. Andreoni, S. Yip (eds.), Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials, Springer, (2018); DOI: 10.1007/978-3-319-50257-1_25-1, Online ISBN 978-3-319-50257-1
  • E. Herkert, N. Slesiona, M. E. Recchia, T. Deckert, M.F. Garcia-Parajo, E. M.  Fantuzzi, A. Pruccoli, et al., “Roadmap on bio-nano-photonics”, J. Opt. 23, 073001 (2021) DOI: 10.1088/2040-8986/abff94